[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C26H48O2Si — CID 91697195

IUPAC[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILESCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h14-15,17-18,20-21H,7-13,16,19,22-24H2,1-6H3/b15-14-,18-17-,21-20-
InChIKeyDHPOCPIRKKJGCY-SKFHMOIXSA-N
MW420.75 g/mol
LogP8.90
Rot. Bonds16

About [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 91697195) has the molecular formula C26H48O2Si and a molecular weight of 420.75 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
PubChem CID91697195
Molecular FormulaC26H48O2Si
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILESCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h14-15,17-18,20-21H,7-13,16,19,22-24H2,1-6H3/b15-14-,18-17-,21-20-
InChIKeyDHPOCPIRKKJGCY-SKFHMOIXSA-N
XLogP8.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 91697195) is [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?
The InChIKey is DHPOCPIRKKJGCY-SKFHMOIXSA-N. The full InChI is InChI=1S/C26H48O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)28-29(5,6)26(2,3)4/h14-15,17-18,20-21H,7-13,16,19,22-24H2,1-6H3/b15-14-,18-17-,21-20-.
What are the key properties of [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?
[tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 420.75 g/mol, XLogP of 8.90, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 91697195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).